CID 11594657

3-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-4-thioxo-pyrimidin-2-one

Structural Information

Molecular Formula
C16H20N2O2S
SMILES
CCOCN1C=CC(=S)N(C1=O)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C16H20N2O2S/c1-4-20-11-17-6-5-15(21)18(16(17)19)10-14-8-12(2)7-13(3)9-14/h5-9H,4,10-11H2,1-3H3
InChIKey
XZPWBUQYQYQIGY-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

304.12454 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13182 168.7
[M+Na]+ 327.11376 179.7
[M-H]- 303.11726 173.7
[M+NH4]+ 322.15836 182.5
[M+K]+ 343.08770 173.7
[M+H-H2O]+ 287.12180 160.2
[M+HCOO]- 349.12274 185.4
[M+CH3COO]- 363.13839 205.4
[M+Na-2H]- 325.09921 169.1
[M]+ 304.12399 175.0
[M]- 304.12509 175.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.